Magnesium in PDB 5ik9: Tobacco 5-Epi-Aristolochene with Farnesyl Monophosphate

All present enzymatic activity of Tobacco 5-Epi-Aristolochene with Farnesyl Monophosphate:
4.2.3.61;

The structure of Tobacco 5-Epi-Aristolochene with Farnesyl Monophosphate, PDB code: 5ik9 was solved by H.J.Koo, Y.Xu, G.V.Louie, M.Bowman, J.P.Noel, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	56.55 / 2.23
Space group	P 41 21 2
Cell size a, b, c (Å), α, β, γ (°)	126.440, 126.440, 123.530, 90.00, 90.00, 90.00
R / Rfree (%)	15.4 / 18.8

The binding sites of Magnesium atom in the Tobacco 5-Epi-Aristolochene with Farnesyl Monophosphate (pdb code 5ik9). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 3 binding sites of Magnesium where determined in the Tobacco 5-Epi-Aristolochene with Farnesyl Monophosphate, PDB code: 5ik9:
Jump to Magnesium binding site number: 1; 2; 3;

Magnesium binding site 1 out of 3 in the Tobacco 5-Epi-Aristolochene with Farnesyl Monophosphate


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Tobacco 5-Epi-Aristolochene with Farnesyl Monophosphate within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg601 b:50.8 occ:1.00 O A:HOH702 2.1 45.6 1.0 OE2 A:GLU452 2.1 54.6 1.0 O A:HOH728 2.1 41.0 1.0 O A:HOH747 2.1 38.9 1.0 OD1 A:ASP444 2.3 37.4 1.0 OG1 A:THR448 2.3 41.8 1.0 CD A:GLU452 3.1 53.9 1.0 CG A:ASP444 3.1 37.8 1.0 OD2 A:ASP444 3.3 38.3 1.0 CB A:THR448 3.3 43.1 1.0 OE1 A:GLU452 3.4 60.5 1.0 CG2 A:THR448 3.8 39.9 1.0 OAF A:FJP604 3.8 48.1 1.0 NH2 A:ARG441 4.0 28.4 1.0 O A:ASP444 4.0 33.3 1.0 OAE A:FJP604 4.1 49.6 1.0 OD1 A:ASP445 4.3 36.0 1.0 C A:ASP444 4.4 35.5 1.0 CG A:GLU452 4.4 57.8 1.0 CB A:ASP444 4.5 29.6 1.0 PAT A:FJP604 4.6 52.1 1.0 CA A:THR448 4.6 46.4 1.0 CAM A:FJP604 4.7 83.0 1.0 O A:HOH898 4.8 56.4 1.0 N A:ASP445 4.8 31.8 1.0 CA A:ASP445 4.9 32.9 1.0 O A:THR448 4.9 57.9 1.0 C A:THR448 4.9 49.2 1.0

Magnesium binding site 2 out of 3 in the Tobacco 5-Epi-Aristolochene with Farnesyl Monophosphate


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Tobacco 5-Epi-Aristolochene with Farnesyl Monophosphate within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg602 b:44.7 occ:1.00 O A:HOH709 2.1 40.5 1.0 O A:HOH803 2.1 37.4 1.0 OD1 A:ASP301 2.1 37.7 1.0 OD2 A:ASP305 2.1 67.7 1.0 O A:HOH844 2.1 45.3 1.0 OAG A:FJP604 2.1 52.9 1.0 CG A:ASP305 2.9 70.5 1.0 OD1 A:ASP305 3.0 74.7 1.0 CG A:ASP301 3.1 41.4 1.0 MG A:MG603 3.2 50.7 1.0 OD2 A:ASP301 3.4 41.0 1.0 PAT A:FJP604 3.4 52.1 1.0 OAF A:FJP604 3.8 48.1 1.0 OE2 A:GLU379 3.8 49.9 1.0 OAP A:FJP604 4.2 78.9 1.0 CB A:ASP305 4.2 64.9 1.0 O A:HOH707 4.2 36.0 1.0 O A:HOH888 4.3 48.1 1.0 O A:ASP301 4.3 45.2 1.0 CE1 A:TYR376 4.4 37.4 1.0 CB A:ASP301 4.4 39.3 1.0 O A:HOH943 4.5 49.6 1.0 OAE A:FJP604 4.5 49.6 1.0 CD1 A:TYR376 4.7 40.2 1.0 CA A:ASP301 4.8 41.1 1.0 O A:HOH779 4.8 49.1 1.0 CZ A:TYR376 4.8 39.5 1.0 C A:ASP301 4.8 47.3 1.0 O A:HOH823 4.9 45.3 1.0 CD A:GLU379 4.9 63.6 1.0

Magnesium binding site 3 out of 3 in the Tobacco 5-Epi-Aristolochene with Farnesyl Monophosphate


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 3 of Tobacco 5-Epi-Aristolochene with Farnesyl Monophosphate within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg603 b:50.7 occ:1.00 O A:HOH888 2.1 48.1 1.0 O A:HOH779 2.1 49.1 1.0 OD2 A:ASP305 2.1 67.7 1.0 OD2 A:ASP301 2.1 41.0 1.0 O A:HOH823 2.1 45.3 1.0 OAG A:FJP604 2.1 52.9 1.0 CG A:ASP301 3.0 41.4 1.0 PAT A:FJP604 3.1 52.1 1.0 CG A:ASP305 3.1 70.5 1.0 MG A:MG602 3.2 44.7 1.0 OAE A:FJP604 3.2 49.6 1.0 OD1 A:ASP301 3.3 37.7 1.0 CB A:ASP305 3.7 64.9 1.0 OAP A:FJP604 3.8 78.9 1.0 NH2 A:ARG264 3.8 64.7 1.0 O A:HOH709 4.0 40.5 1.0 OD1 A:ASP305 4.2 74.7 1.0 OD1 A:ASP302 4.4 58.6 1.0 CB A:ASP301 4.4 39.3 1.0 OAF A:FJP604 4.4 48.1 1.0 O A:ASP301 4.5 45.2 1.0 CZ A:ARG264 4.5 77.6 1.0 NH1 A:ARG264 4.5 85.3 1.0 OH A:TYR527 4.6 97.5 0.5 C A:ASP301 4.7 47.3 1.0 O A:HOH844 4.8 45.3 1.0 CAA A:FJP604 4.8 78.6 1.0 O A:HOH803 4.9 37.4 1.0

H.J.Koo, C.R.Vickery, Y.Xu, G.V.Louie, P.E.O'maille, M.Bowman, C.M.Nartey, M.D.Burkart, J.P.Noel. Biosynthetic Potential of Sesquiterpene Synthases: Product Profiles of Egyptian Henbane Premnaspirodiene Synthase and Related Mutants. J.Antibiot. V. 69 524 2016.
ISSN: ISSN 0021-8820
PubMed: 27328867
DOI: 10.1038/JA.2016.68